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The strain effect on electronic structure and thermoelectric properties ofHigher Manganese Silicides (HMSs) Mn4Si7 was studied using Density FunctionalTheory (DFT) and through solving Boltzman Transport Equation (BTE). We foundthat the tensile strain attempts to reduce the band gap while the compressivestrain not much affect to band gap. The Seebeck coeficient was found to beincreased with increasing temperature, which is very consistent to experiments.The electrical conductivity and power factor show highly degree of anisotropy,where in-plane direction is more dominant. The different behavior of electricalconductivity along in-plane and outof plane direction was explained due to thechange of band dispersion in the valence band maximum (VBM).

Density Functional Theory study on the electronic structure and thermoelectric properties of strained Mn4Si7